Density-functional theory models of Fe(<scp>iv</scp>)O reactivity in metal–organic frameworks: self-interaction error, spin delocalisation and the role of hybrid exchange
Fernán Saiz, Leonardo Bernasconi
Abstract
molecules. We examine the origin of these differences and we highlight potential means to overcome the limitations of standard semi-local functionals in reactivity calculations in solid-state systems.
Topics & Concepts
Density functional theoryMetal-organic frameworkReactivity (psychology)Self consistentMetalSpin (aerodynamics)ChemistrySpin densityFunctional theoryExchange interactionMaterials scienceComputational chemistryPhysicsCondensed matter physicsFerromagnetismOrganic chemistryThermodynamicsAdsorptionMedicineQuantum electrodynamicsAlternative medicinePathologyMetal-Organic Frameworks: Synthesis and ApplicationsMagnetism in coordination complexesMetal-Catalyzed Oxygenation Mechanisms